butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine

C27H40ClN3O — CID 176972900

IUPACbutane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCCC.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIInChI=1S/C23H30ClN3O.C4H10/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;1-3-4-2/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);3-4H2,1-2H3
InChIKeyRAIMEOLPKQCWFA-UHFFFAOYSA-N
MW458.09 g/mol
LogP7.78
Rot. Bonds10

About butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine

butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 176972900) has the molecular formula C27H40ClN3O and a molecular weight of 458.09 g/mol. Its IUPAC name is butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Namebutane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID176972900
Molecular FormulaC27H40ClN3O
Molecular Weight458.09 g/mol
Exact Mass457.29
IUPAC Namebutane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCCC.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIInChI=1S/C23H30ClN3O.C4H10/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;1-3-4-2/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);3-4H2,1-2H3
InChIKeyRAIMEOLPKQCWFA-UHFFFAOYSA-N
XLogP7.78
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 76971372
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrate;dihydrochloride
CID 6604502
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine azide
CID 21151312
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid
CID 23616783
5-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-dipropylhexane-1,5-diamine;hydrochloride
CID 44531335
(4S)-1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine
CID 21158865
6-chloro-N-(6-ethyloctan-2-yl)-2-methoxyacridin-9-amine
CID 20753270
4-N-(3-chloroacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 23422070
(1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine
CID 92858360
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
4-N-(6-chloro-2-ethylacridin-9-yl)-1-N-ethyl-1-N-propylpentane-1,4-diamine
CID 176557691
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-(cyclopropylmethyl)-1-N-methylpentane-1,4-diamine
CID 71471956

Frequently Asked Questions

What is the IUPAC name of butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 176972900) is butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine is CCCC.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.
What is the InChIKey of butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is RAIMEOLPKQCWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O.C4H10/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;1-3-4-2/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);3-4H2,1-2H3.
What are the key properties of butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine?
butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 458.09 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 176972900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).